#!/bin/sh
# With the key CM5 charge model 5 (CM5) atomic charges are calculated The CM5
# model is especially designed such that one can reasonably accurately predict
# dipole moments with only atomic CM5 charges.
$ADFBIN/adf <<eor
Title Acetone
Atoms
O 0.000000 0.000000 1.396962
C 0.000000 0.000000 0.188800
H 0.871902 1.314824 -1.265092
C 0.000000 -1.275657 -0.611044
H 0.000000 2.142271 0.042196
H 0.000000 -2.142271 0.042196
H 0.871902 -1.314824 -1.265092
C 0.000000 1.275657 -0.611044
H -0.871902 1.314824 -1.265092
H -0.871902 -1.314824 -1.265092
end
Basis
type TZP
core none
End
CM5
XC
MetaGGA M06-L
End
NumericalQuality good
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title Nitrobenzene
Atoms
C 0.000000 0.000000 -2.503225
C 0.000000 1.205864 -1.812565
C 0.000000 1.214022 -0.427327
C 0.000000 0.000000 0.239613
C 0.000000 -1.214022 -0.427327
C 0.000000 -1.205864 -1.812565
H 0.000000 -2.131001 0.143627
H 0.000000 -2.142362 -2.354096
H 0.000000 2.142362 -2.354096
H 0.000000 2.131001 0.143627
H 0.000000 0.000000 -3.585546
N 0.000000 0.000000 1.715151
O 0.000000 -1.084613 2.278800
O 0.000000 1.084613 2.278800
end
Basis
type TZP
core none
End
CM5
XC
MetaGGA M06-L
End
NumericalQuality good
eor
rm TAPE21 logfile